methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate

C22H19FO5S — CID 71709115

IUPACmethyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1)c1oc(CSc2ccccc2)cc(=O)c1O
InChIInChI=1S/C22H19FO5S/c1-27-20(25)12-18(14-7-9-15(23)10-8-14)22-21(26)19(24)11-16(28-22)13-29-17-5-3-2-4-6-17/h2-11,18,26H,12-13H2,1H3
InChIKeyQINIXBUHSMQZCO-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.47
Rot. Bonds7

About methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate

methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate (PubChem CID 71709115) has the molecular formula C22H19FO5S and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate
PubChem CID71709115
Molecular FormulaC22H19FO5S
Molecular Weight414.45 g/mol
Exact Mass414.09
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1)c1oc(CSc2ccccc2)cc(=O)c1O
InChIInChI=1S/C22H19FO5S/c1-27-20(25)12-18(14-7-9-15(23)10-8-14)22-21(26)19(24)11-16(28-22)13-29-17-5-3-2-4-6-17/h2-11,18,26H,12-13H2,1H3
InChIKeyQINIXBUHSMQZCO-UHFFFAOYSA-N
XLogP4.47
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate (CID 71709115) is methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate is COC(=O)CC(c1ccc(F)cc1)c1oc(CSc2ccccc2)cc(=O)c1O.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate?
The InChIKey is QINIXBUHSMQZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO5S/c1-27-20(25)12-18(14-7-9-15(23)10-8-14)22-21(26)19(24)11-16(28-22)13-29-17-5-3-2-4-6-17/h2-11,18,26H,12-13H2,1H3.
What are the key properties of methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate?
methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate has a molecular weight of 414.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]propanoate is sourced from PubChem (CID 71709115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).